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Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals

[Image: see text] The experimental and theoretical realization of two-dimensional (2D) materials is of utmost importance in semiconducting applications. Computational modeling of these systems with satisfactory accuracy and computational efficiency is only feasible with semilocal density functional...

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Detalles Bibliográficos
Autores principales:	Patra, Abhilash, Jana, Subrata, Samal, Prasanjit, Tran, Fabien, Kalantari, Leila, Doumont, Jan, Blaha, Peter
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8165698/ https://www.ncbi.nlm.nih.gov/pubmed/34084266 http://dx.doi.org/10.1021/acs.jpcc.1c02031

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